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N2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-N6-(trifluoroacetyl)-L-lysine

  • Name N2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-N6-(trifluoroacetyl)-L-lysine
  • EINECSN/A
  • CAS No. 16965-06-3
  • Density1.255 g/cm3
  • PSA104.73000
  • LogP2.59490
  • SolubilityN/A
  • Melting Point102-105 °C
  • FormulaC13H21F3N2O5
  • Boiling Point485.585 °C at 760 mmHg
  • Molecular Weight342.315
  • Flash Point247.473 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 16965-06-3 (BOC-LYS(TFA)-OH)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data5

N2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-N6-(trifluoroacetyl)-L-lysine Specification

The L-Lysine,N2-[(1,1-dimethylethoxy)carbonyl]-N6-(2,2,2-trifluoroacetyl)-, with the CAS registry number 16965-06-3, is also known as (S)-6-(Trifluoroacetylamino)-2-(tert-butoxycarbonylamino)hexanoic acid. It belongs to the product categories of Aminoacids Derivatives and Amino Acids. This chemical's molecular formula is C13H21F3N2O5 and molecular weight is 342.31. What's more, its IUPAC name is 2-[(2-Methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid and systematic name is called N2-(tert-Butoxycarbonyl)-N6-(trifluoroacetyl)-L-lysine.

Physical properties about L-Lysine,N2-[(1,1-dimethylethoxy)carbonyl]-N6-(2,2,2-trifluoroacetyl)- are: (1) ACD/LogP: 1.56; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.4; (4) ACD/LogD (pH 7.4): -1.94; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1.84; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 7; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 9; (12) Polar Surface Area: 76.15 Å2; (13) Index of Refraction: 1.449; (14) Molar Refractivity: 73.21 cm3; (15) Molar Volume: 272.7 cm3; (16) Surface Tension: 37 dyne/cm; (17) Density: 1.254 g/cm3; (18) Flash Point: 247.5 °C; (19) Enthalpy of Vaporization: 82.26 kJ/mol; (20) Boiling Point: 485.6 °C at 760 mmHg; (21) Vapour Pressure: 9.25E-11 mmHg at 25 °C; (22) Melting Point: 102-105 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCCCNC(=O)C(F)(F)F
(2) InChI: InChI=1/C13H21F3N2O5/c1-12(2,3)23-11(22)18-8(9(19)20)6-4-5-7-17-10(21)13(14,15)16/h8H,4-7H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)/t8-/m0/s1
(3) InChIKey: DEIYNDIFGSDDCY-QMMMGPOBBU

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